Mario A B.

Chemistry, Cheminformatics, and Bioinformatics Senior: specialising in computational biophysics, with expertise in designing, validating, and executing a comprehensive Computer-Aided Drug (molecular) Design workflow. Expert in Molecular Simulation (Molecular Dynamics, Molecular Docking, Optimization, Structure Prediction, Drug Design, etc). More than 20 years as a University professor and researcher. Editor of a journal that is indexed in Scopus. Teaching various university-level courses such as Physical Chemistry, Biochemistry, Molecular Biophysics, and Quantum Chemistry (undergraduate and postgraduate levels). My research, often at the forefront of innovation, has been instrumental in the field, focusing on drug design; insecticide development, larvicidal activity studies, and more, with several notable publications to my credit. 20 years as a consultant researcher. Understanding the industrial process at a molecular level and designing materials. I have a profound command of molecular modeling software like GAUSSIAN, GAMESS, MOPAC, PySCF, GROMACS, NAMD, LAMMPS, AMBER, AutoDock, Vina, ZDock, HADDOCK; visualization software like VMD, Chimera, PyMOL, Ovito, MarvinSketch, and a suite of bioinformatics tools (ADMEtox, molmin), which have been central to my research endeavors. These include evaluating, predicting, and understanding (Analysis): - biomolecular & bimaterial structures - protein-ligand docking & interactions - protein-protein docking & interactions - antigen-antibody docking & interactions - protein-nucleic acid docking & interactions - Spontaneity of molecular processes - Molecular Dynamics simulations ...contributing significantly to both academic and industry applications. Python coding expertise for the extraction of properties of compounds, as well as the training and utilization of AI (artificial intelligence) models for the prediction of compounds in the context of drug design (Computer-Aided Drug Design - CADD). Also used deep generative models (machine learning) for the discovery of new molecules (drug discovery) and materials. My skill set extends beyond academic research. I am proficient in various operating systems (Linux, macOS, Windows) and adept at scripting for seamless simulation program operations. Even during challenging times, such as the COVID-19 pandemic, my expertise in remote molecular simulation research ensured uninterrupted, high-quality results. I offer my deep-rooted knowledge and innovative approach to solving complex molecular and material design challenges, bridging the gap between microscopic processes and macroscopic applications in academic and industrial settings. Let's collaborate to advance your project with cutting-edge scientific insights and solutions!!